Improvements and fixes

3 files changed, 35 insertions, 20 deletions

diff --git a/.SRCINFO b/.SRCINFO
index 55f0f28567ba..6b95a9c963d2 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,19 +1,19 @@
 pkgbase = nwchem
 	pkgdesc = Ab initio computational chemistry software package
 	pkgver = 7.0.0
-	pkgrel = 1
-	url = http://www.nwchem-sw.org/index.php/Main_Page
+	pkgrel = 2
+	url = https://nwchemgit.github.io
 	install = nwchem.install
 	arch = x86_64
 	license = ECL
 	makedepends = gcc-fortran
 	depends = python
 	depends = scalapack
-	source = https://github.com/nwchemgit/nwchem/archive/v7.0.0-release.tar.gz
+	source = nwchem-7.0.0.tar.gz::https://github.com/nwchemgit/nwchem/archive/v7.0.0-release.tar.gz
 	source = config.sh
 	source = nwchemrc
 	sha256sums = dc03194513a6d2deecde6e80135b68419dca35483c9ecb45e35c5a028e27b15f
-	sha256sums = ae97d6dbdc2c11802b8699564ad433c4b8aef67263bbd8f4d64a549debd3b1da
+	sha256sums = 2e67032fd6175df26b9cfe543cea96befe90f6315846b6e92e231fdaf461f667
 	sha256sums = d63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f
 
 pkgname = nwchem
diff --git a/PKGBUILD b/PKGBUILD
index 7913337aea2d..69faba8006e1 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -1,28 +1,30 @@
-# Maintainter: Anton Kudelin <kudelin at protonmail dot com>
+# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
 # Contributor: Scott Tincman <sctincman at gmail dot com>
 
 pkgname=nwchem
 pkgver=7.0.0
-pkgrel=1
+pkgrel=2
 pkgdesc="Ab initio computational chemistry software package"
 arch=('x86_64')
-url="http://www.nwchem-sw.org/index.php/Main_Page"
+url="https://nwchemgit.github.io"
 license=('ECL')
 depends=('python' 'scalapack')
 makedepends=('gcc-fortran')
 optdepends=()
 install=nwchem.install
-source=("https://github.com/nwchemgit/nwchem/archive/v$pkgver-release.tar.gz"
+source=("$pkgname-$pkgver.tar.gz::https://github.com/nwchemgit/nwchem/archive/v$pkgver-release.tar.gz"
         "config.sh"
         "nwchemrc")
 sha256sums=('dc03194513a6d2deecde6e80135b68419dca35483c9ecb45e35c5a028e27b15f'
-            'ae97d6dbdc2c11802b8699564ad433c4b8aef67263bbd8f4d64a549debd3b1da'
+            '2e67032fd6175df26b9cfe543cea96befe90f6315846b6e92e231fdaf461f667'
             'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f')
 
 prepare(){
+  cd "$srcdir/$pkgname-$pkgver-release/src"
+  
   # Fix CUDA
   sed -i 's/$(CUDA_FLAGS)/$(CUDA_FLAGS) --compiler-options -fPIC/g' \
-  "$srcdir/$pkgname-$pkgver-release/src/config/makefile.h"
+  config/makefile.h
 }
 
 build() {
@@ -33,6 +35,17 @@ build() {
   make 64_to_32
   make
   ../contrib/getmem.nwchem
+  cd util
+  make version
+  make
+  cd ..
+  make link
+}
+
+check() {
+  cd "$srcdir/$pkgname-$pkgver-release/QA"
+  _corenumber=$( grep -c ^processor /proc/cpuinfo )
+  bash doqmtests.mpi 4 fast
 }
 
 package() {
diff --git a/config.sh b/config.sh
index 5591412e176b..328a1111acb3 100644
--- a/config.sh
+++ b/config.sh
@@ -1,6 +1,6 @@
-#===================================================#
-#                   GA Settings                     #
-#===================================================#
+#=======================================================================#
+#                              GA Settings                              #
+#=======================================================================#
 
 export CC=gcc
 export CXX=g++
@@ -8,12 +8,13 @@ export FC=gfortran
 export F77=gfortran
 
 export USE_MPI=yes
-
 export MPI_LOC=/usr
 export MPI_LIB=$MPI_LOC/lib/openmpi
 export MPI_INCLUDE=$MPI_LOC/include
 export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
 
+export ARMCI_NETWORK=MPI-PR
+
 export USE_64TO32=y
 
 export HAS_BLAS=yes
@@ -27,14 +28,15 @@ export SCALAPACK="-lscalapack"
 export LAPACK_SIZE=4
 export LAPACK_LIB="-llapack"
 
-#===================================================#
-#                 NWChem Settings                   #
-#===================================================#
+#=======================================================================#
+#                            NWChem Settings                            #
+#=======================================================================#
 
 export NWCHEM_TARGET=LINUX64
 export NWCHEM_MODULES="all nwxc python"
 export NWCHEM_TOP=$(pwd)
 
+export USE_PYTHONCONFIG=y
 export PYTHONHOME=/usr
 export PYTHONVERSION=3.8
 export PYTHONLIBTYPE=so
@@ -48,9 +50,9 @@ export CCSDTLR=y
 export IPCCSD=y
 export EACCSD=y
 
-#===================================================#
-#                  CUDA Settings                    #
-#===================================================#
+#=======================================================================#
+#                             CUDA Settings                             #
+#=======================================================================#
 
 #export TCE_CUDA=y
 #export CUDA_HOME=/opt/cuda